CID 991288

5-(4-bromophenyl)-4-(2,4-dimethylphenyl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C16H14BrN3S
SMILES
CC1=CC(=C(C=C1)N2C(=NNC2=S)C3=CC=C(C=C3)Br)C
InChI
InChI=1S/C16H14BrN3S/c1-10-3-8-14(11(2)9-10)20-15(18-19-16(20)21)12-4-6-13(17)7-5-12/h3-9H,1-2H3,(H,19,21)
InChIKey
KTDMBBCXEFMWNS-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

3
Patents

359.0092 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.01648 165.3
[M+Na]+ 381.99842 180.6
[M-H]- 358.00192 174.2
[M+NH4]+ 377.04302 181.0
[M+K]+ 397.97236 165.5
[M+H-H2O]+ 342.00646 164.5
[M+HCOO]- 404.00740 179.6
[M+CH3COO]- 418.02305 179.2
[M+Na-2H]- 379.98387 167.1
[M]+ 359.00865 185.6
[M]- 359.00975 185.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe